MMsINC Database Search


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MMsINC code: MMs03944021

Type: Neutral
Formula: C₁₉H₂₂N₄O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cn1c2c(nc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H22N4O2S/c1-16-6-8-17(9-7-16)26(24,25)23-12-10-21(11-13-23)15-22-14-20-18-4-2-3-5-19(18)22/h2-9,14H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.259 kcal/mol

Physical Properties
Molecular Weight: 370.477 g/mol	logS: -3.63264	SlogP: 2.57512	Reactive groups: 0

Topological Properties
Globularity: 0.106554	Sterimol/B1: 3.06261	Sterimol/B2: 3.83019	Sterimol/B3: 3.85208
Sterimol/B4: 7.16785	Sterimol/L: 16.9161

Surface and Volume Properties
Accessible surface: 618.729	Positive charged surface: 385.35	Negative charged surface: 233.379	Volume: 348.375
Hydrophobic surface: 528.779	Hydrophilic surface: 89.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.